Temephos_CONF40_water

Title:	Temephos_CONF40_water
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/392098
Program:	Orca 5.0.2 - RELEASE
Author:	Pulgar Rubio, Antonio
Formula:	C16H20O6P2S3
Calculation type:	Single point
Method:	DFT ( wb97x-d3 )

JOB |

Atomic coordinates [Å]

47
Temephos_CONF40_water
S	0.015442	-3.027199	0.007902
S	-5.220515	1.218339	-1.745006
S	5.193984	1.282161	1.716646
P	-5.837475	0.828169	0.025659
P	5.845012	0.858982	-0.033620
O	-4.720340	0.346831	1.091690
O	4.750213	0.336998	-1.105004
O	-6.910279	-0.333554	0.201472
O	-6.521429	2.020830	0.828848
O	6.524877	2.040119	-0.856709
O	6.939329	-0.289883	-0.165501
C	-1.354979	-1.943929	0.278964
C	1.386320	-1.946898	-0.271584
C	-3.621318	-0.425337	0.778046
C	3.651484	-0.432039	-0.783858
C	-2.596199	-2.354636	-0.195399
C	1.294762	-0.789729	-1.040741
C	-1.259303	-0.764937	1.013581
C	2.622718	-2.337864	0.230929
C	-3.735045	-1.607564	0.065245
C	2.421725	-0.020593	-1.276072
C	-2.387404	0.004768	1.242997
C	3.761683	-1.593094	-0.036612
C	-8.038347	-0.424343	-0.678955
C	-5.995349	3.352498	0.752495
C	5.969859	3.361919	-0.837664
C	8.010914	-0.395786	0.781101
H	-2.687610	-3.264531	-0.774448
H	0.345711	-0.474000	-1.453617
H	-0.306940	-0.433053	1.405605
H	2.710325	-3.230570	0.836663
H	-4.693162	-1.962392	-0.290387
H	2.347547	0.886737	-1.861337
H	-2.309860	0.928340	1.801856
H	4.716883	-1.932317	0.341559
H	-8.629636	-1.268981	-0.336479
H	-7.716822	-0.600707	-1.704974
H	-8.647294	0.478499	-0.637139
H	-4.961275	3.390530	1.094879
H	-6.056342	3.736218	-0.265427
H	-6.610103	3.965114	1.406185
H	6.593594	3.967456	-1.489301
H	4.947112	3.367975	-1.214652
H	5.989473	3.776856	0.169522
H	7.626066	-0.534995	1.791001
H	8.590897	-1.268541	0.494434
H	8.651617	0.485402	0.752702

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	0

Bond distances

Atom1	Atom2	Distance
S1	C13	1.767617
S1	C12	1.767768
S2	P4	1.915235
S3	P5	1.914771
P4	O8	1.591043
P4	O9	1.592277
P4	O6	1.617436
P5	O11	1.592110
P5	O10	1.592098
P5	O7	1.618306
O6	C14	1.379299
O7	C15	1.379042
O8	C24	1.433852
O9	C25	1.433851
O10	C26	1.433723
O11	C27	1.433724
C12	C16	1.390801
C12	C18	1.392422
C13	C19	1.390703
C13	C17	1.392489
C14	C20	1.385164
C14	C22	1.386980
C15	C23	1.385124
C15	C21	1.387036
C16	C20	1.386731
C16	H28	1.082387
C17	H29	1.082058
C17	C21	1.384556
C18	H30	1.082047
C18	C22	1.384807
C19	H31	1.082364
C19	C23	1.386904
C20	H32	1.081834
C21	H33	1.082259
C22	H34	1.082276
C23	H35	1.081893
C24	H37	1.089586
C24	H36	1.086428
C24	H38	1.089811
C25	H40	1.089553
C25	H41	1.086523
C25	H39	1.089946
C26	H44	1.089487
C26	H42	1.086440
C26	H43	1.090031
C27	H45	1.089672
C27	H46	1.086398
C27	H47	1.089862

Solvation input


CPCM Dielectric	-0.03603809Eh
Parameters:
Epsilon	78.3550
Refrac	1.3328
Epsilon function type	CPCM
Radii (Å):
S	2.4900
P	2.1200
O	1.5200
C	1.8500
H	1.2000

Total SCF energy

	Value	Units
Total Energy	-2950.72126002	Eh
Nuclear Repulsion	3250.12751378	Eh
Electronic Energy	-6200.84877380	Eh
One Electron Energy	-10532.05837957	Eh
Two Electron Energy	4331.20960577	Eh
Potential Energy	-5893.26429363	Eh
Kinetic Energy	2942.54303360	Eh
Virial Ratio	2.00277931
Dispersion correction	-0.022883615	Eh

Population analysis

Mulliken atomic charges

Electrostatic moments

Charge


0

Dipole moment

	NUC	ELEC	TOTAL
x	-0.18485	0.16345	-0.02140
y	7.54415	-6.50102	1.04314
z	0.09376	-0.06241	0.03135
μ [Debye]			2.65319

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-2950.72126002	Eh
Final Single Point Energy	-2950.74414364
CPCM Dielectric	-0.03603809	Eh
Nuclear Repulsion	3250.12751378	Eh
Dispersion correction	-0.022883615	Eh

Report data

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